HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 7.941 | 22.123 | 8.975 | 90.00 | 103.61 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 7.906 | 22.075 | 8.974 | 90.00 | 102.95 | 90.00 | -1016.720 eV | 0.17% | Download CIF |
| MACE-OFF | P21/c (14) | 7.811 | 22.049 | 8.911 | 90.00 | 105.01 | 90.00 | -117610.555 kJ/mol | 0.58% | Download CIF |
| UMA | P21/c (14) | 7.889 | 22.190 | 8.966 | 90.00 | 103.71 | 90.00 | -1016.167 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.865 | 22.622 | 8.876 | 90.00 | 103.68 | 90.00 | -1016.739 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.941 | 22.737 | 8.613 | 90.00 | 109.34 | 90.00 | -117610.681 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.994 | 23.099 | 8.669 | 90.00 | 106.85 | 90.00 | -1016.107 eV | 1.71% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.